Diabolic acid

Details

• Internal ID: 81156267-82c8-438b-920f-99c96d773ce8
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids
• IUPAC Name: 15,16-dimethyltriacontanedioic acid
• SMILES (Canonical): CC(CCCCCCCCCCCCCC(=O)O)C(C)CCCCCCCCCCCCCC(=O)O
• SMILES (Isomeric): CC(CCCCCCCCCCCCCC(=O)O)C(C)CCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C32H62O4/c1-29(25-21-17-13-9-5-3-7-11-15-19-23-27-31(33)34)30(2)26-22-18-14-10-6-4-8-12-16-20-24-28-32(35)36/h29-30H,3-28H2,1-2H3,(H,33,34)(H,35,36)
• InChI Key: RJCXTLSYTKVXEI-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₆₂O₄
• Molecular Weight: 510.80 g/mol
• Exact Mass: 510.46481045 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 13.40
• Atomic LogP (AlogP): 10.57
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 29

Synonyms

• 15,16-di-methyltriacontanedioic acid
• SCHEMBL12474813
• 15,16-dimethyltriacontanedioic acid
• LMFA01020404

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8786	87.86%
Caco-2	-	0.7165	71.65%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8215	82.15%
OATP2B1 inhibitior	-	0.7123	71.23%
OATP1B1 inhibitior	+	0.9568	95.68%
OATP1B3 inhibitior	+	0.9539	95.39%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.4702	47.02%
P-glycoprotein inhibitior	-	0.4466	44.66%
P-glycoprotein substrate	-	0.9511	95.11%
CYP3A4 substrate	-	0.6957	69.57%
CYP2C9 substrate	+	1.0000	100.00%
CYP2D6 substrate	-	0.8908	89.08%
CYP3A4 inhibition	-	0.9394	93.94%
CYP2C9 inhibition	-	0.9345	93.45%
CYP2C19 inhibition	-	0.9771	97.71%
CYP2D6 inhibition	-	0.9650	96.50%
CYP1A2 inhibition	-	0.6669	66.69%
CYP2C8 inhibition	-	0.9957	99.57%
CYP inhibitory promiscuity	-	0.9891	98.91%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7615	76.15%
Carcinogenicity (trinary)	Non-required	0.8004	80.04%
Eye corrosion	+	0.6574	65.74%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.9258	92.58%
Skin corrosion	-	0.9845	98.45%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6224	62.24%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5554	55.54%
skin sensitisation	-	0.8121	81.21%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	-	0.7439	74.39%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.4601	46.01%
Acute Oral Toxicity (c)	III	0.7856	78.56%
Estrogen receptor binding	-	0.5187	51.87%
Androgen receptor binding	-	0.7796	77.96%
Thyroid receptor binding	-	0.5375	53.75%
Glucocorticoid receptor binding	-	0.5736	57.36%
Aromatase binding	-	0.5581	55.81%
PPAR gamma	+	0.5803	58.03%
Honey bee toxicity	-	0.9897	98.97%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9642	96.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.54%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.75%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.82%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	92.37%	83.82%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	90.09%	92.26%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.33%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.09%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.03%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 57495472
• LOTUS: LTS0218766
• wikiData: Q105237382